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IBS-ZINC02447918

 MMsINC code: MMs01867544
Type: Neutral
Formula: C19H21N3O5
SMILES:   O=C1N(CC=C)C(=O)NC(=O)C1/C(/Nc1ccc(cc1)C(OCC)=O)=C/C
InChI:   InChI=1/C19H21N3O5/c1-4-11-22-17(24)15(16(23)21-19(22)26)14(5-2)20-13-9-7-12(8-10-13)18(25)27-6-3/h4-5,7-10,15,20H,1,6,11H2,2-3H3,(H,21,23,26)/b14-5+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.55298  SlogP: 2.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120142  Sterimol/B1: 2.70499  Sterimol/B2: 5.42415  Sterimol/B3: 5.87954
  Sterimol/B4: 5.91662  Sterimol/L: 17.4657 
 
 Surface and Volume Properties
  Accessible surface: 644.702  Positive charged surface: 390.589  Negative charged surface: 254.114  Volume: 345.875
  Hydrophobic surface: 391.279  Hydrophilic surface: 253.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.